1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 284285
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: c1c(n([nH]c1=O)C)C
• Canonical SMILES: O=c1[nH]n(c(c1)C)C
• InChI: InChI=1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8)
• InChIKey: ZITWSNQLWBKRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-2H-pyrazol-3-one
• Synonyms: 1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• MDL Number: MFCD00518744
• PubChem SID: 180669816
• PubChem CID: 574489

CALCULATED PROPERTIES

• Acid pKa: 11.739652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6629851
• LogD (pH = 7.4): -0.66268486
• Log P: -0.6626627
• Molar Refractivity: 31.7425 cm^3
• Polarizability: 11.336106 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%